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Molecule
Nitrofungin
CAS: 619-08-9 · C6H4ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 619-08-9
- Molecular Formula
- C6H4ClNO3
- Molecular Mass
- 173.56 g/mol
Identifiers
CAS Registry Number
619-08-9
SMILES
O=[N+]([O-])c1ccc(O)c(Cl)c1
InChI Key
BOFRXDMCQRTGII-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H
Names and Synonyms
- Nitrofungin Synonym
- Phenol, 2-chloro-4-nitro- Synonym
- 2-Chloro-4-nitrophenol Synonym
- Nitrofungin Synonym
- NSC 1316 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.56 g/mol | CAS Common Chemistry |
| 173.55499999999998 g/mol | RDKit | |
| 173.555 g/mol | RDKit | |
| 173.552 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=BOFRXDMCQRTGII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | Nitrofungin | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.9537999999999995 | RDKit |
| 1.9538 | RDKit | |
| Molar Refractivity | 39.771200000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.987970668 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 173.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClNO3.
